Kristin A. Persson

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Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited(More)
0927-0256/$ see front matter 2012 Elsevier B.V. A ⇑ Corresponding author. E-mail addresses: (S.P. Ong), wrich (A. Jain), gov (M. Kocher), (S. Cholia), dk (V.L. Chevrier), kapers (G. Ceder). URL:(More)
Predicting the conditions in which a compound adopts a metastable structure when it crystallizes out of solution is an unsolved and fundamental problem in materials synthesis, and one which, if understood and harnessed, could enable the rational design of synthesis pathways toward or away from metastable structures. Crystallization of metastable phases is(More)
By analysing X-ray pair distribution function data using a multivariate statistical approach, we isolate the cation solvation structure for monovalent (Li(+)/Na(+)/K(+)) and multivalent (Mg(2+)/Ca(2+)/Zn(2+)) electrolytes based on TFSI salts in diglyme. Parallel molecular dynamics simulations provide enhanced structural details. The data suggest that(More)
Lawrence Berkeley National Laboratory, 1 Cyclotron Rd., Berkeley CA 94720, USA Massachusetts Institute of Technology, 77 Mass Ave., Cambridge MA 02139, USA Brown University, 182 Hope Street, Providence RI 02906, USA University of St Andrews, North Haugh, St Andrews, Fife KY16 9ST, Scotland, UK University of California San Diego, Atkinson Hall 2703 La Jolla,(More)
Understanding and controlling the electrochemical stability or corrosion behavior of nanometer-scale solids is vitally important in a variety of applications such as nanoscale electronics, sensing, and catalysis. For many applications, the increased surface to volume ratio achieved by particle size reduction leads to lower materials cost and higher(More)
In this paper, we present a first principles high throughput screening system to search for new water-splitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. Most of the known photocatalysts materials in the screened chemical space are reproduced. In addition, sixteen new materials are suggested by the screening approach as(More)
Citation Persson, Kristin A. et al. " Prediction of Solid-aqueous Equilibria: Scheme to Combine First-principles Calculations of Solids with Experimental Aqueous States. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made(More)